1-(3-methoxyphenyl)-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase ID: 732252
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O4/c1-28-15-6-4-5-14(11-15)23-10-9-22(13-18(23)25)19(26)16-12-21-17-7-2-3-8-24(17)20(16)27/h2-8,11-12H,9-10,13H2,1H3
• InChIKey: MZSHUSJWPICOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• Synonyms: 3-{[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286762
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21287374
• LogD (pH = 7.4): 0.21287389
• Log P: 0.21287395
• Molar Refractivity: 102.591 cm^3
• Polarizability: 38.26013 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.85
• LOG S: -2.04
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2